1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid

C16H24N2O8 — CID 70274252

IUPAC1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C[C@H](O)[C@@H](O)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H24N2O8/c19-11(7-13(21)17-5-1-3-9(17)15(23)24)12(20)8-14(22)18-6-2-4-10(18)16(25)26/h9-12,19-20H,1-8H2,(H,23,24)(H,25,26)/t9?,10?,11-,12-/m0/s1
InChIKeyADPHRQKSSPUHAT-QQFIATSDSA-N
MW372.37 g/mol
LogP-1.36
Rot. Bonds7

About 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid

1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70274252) has the molecular formula C16H24N2O8 and a molecular weight of 372.37 g/mol. Its IUPAC name is 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70274252
Molecular FormulaC16H24N2O8
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C[C@H](O)[C@@H](O)CC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H24N2O8/c19-11(7-13(21)17-5-1-3-9(17)15(23)24)12(20)8-14(22)18-6-2-4-10(18)16(25)26/h9-12,19-20H,1-8H2,(H,23,24)(H,25,26)/t9?,10?,11-,12-/m0/s1
InChIKeyADPHRQKSSPUHAT-QQFIATSDSA-N
XLogP-1.36
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2S)-1-[2-(cyclopropylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 61174194
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid (CID 70274252) is 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C[C@H](O)[C@@H](O)CC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ADPHRQKSSPUHAT-QQFIATSDSA-N. The full InChI is InChI=1S/C16H24N2O8/c19-11(7-13(21)17-5-1-3-9(17)15(23)24)12(20)8-14(22)18-6-2-4-10(18)16(25)26/h9-12,19-20H,1-8H2,(H,23,24)(H,25,26)/t9?,10?,11-,12-/m0/s1.
What are the key properties of 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 372.37 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70274252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).